2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide

C19H15BrN2S — CID 44660009

IUPAC2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide
SMILES[Br-].c1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C19H15N2S.BrH/c1-2-6-15(7-3-1)14-21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)22-19;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyMMQOFNXZTWAIHR-UHFFFAOYSA-M
MW383.31 g/mol
LogP1.30
Rot. Bonds3

About 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide

2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide (PubChem CID 44660009) has the molecular formula C19H15BrN2S and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide.

Molecular Properties

Compound Name2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide
PubChem CID44660009
Molecular FormulaC19H15BrN2S
Molecular Weight383.31 g/mol
Exact Mass382.01
IUPAC Name2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide
SMILES[Br-].c1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C19H15N2S.BrH/c1-2-6-15(7-3-1)14-21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)22-19;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyMMQOFNXZTWAIHR-UHFFFAOYSA-M
XLogP1.30
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide?
The IUPAC name of 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide (CID 44660009) is 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide.
What is the SMILES notation for 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide?
The canonical SMILES for 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide is [Br-].c1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide?
The InChIKey is MMQOFNXZTWAIHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N2S.BrH/c1-2-6-15(7-3-1)14-21-12-10-16(11-13-21)19-20-17-8-4-5-9-18(17)22-19;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide?
2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide has a molecular weight of 383.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyridin-1-ium-4-yl)-1,3-benzothiazole bromide is sourced from PubChem (CID 44660009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).